1-(carbamoylmethyl)-N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 852333
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)C1CCCN(C1)CC(=O)N)C)Cl
• InChI: InChI=1S/C18H26ClN3O3/c1-3-25-16-7-6-15(19)9-14(16)10-21(2)18(24)13-5-4-8-22(11-13)12-17(20)23/h6-7,9,13H,3-5,8,10-12H2,1-2H3,(H2,20,23)
• InChIKey: OFMLEGJMCQZGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(5-chloro-2-ethoxybenzyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.85521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8124787
• LogD (pH = 7.4): 0.8561102
• Log P: 1.2582923
• 摩尔折射率: 98.3676 cm^3
• 极化性: 38.20315 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7